2-(ethoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 327351
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N(Cc1nocc1)C
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N(Cc1nocc1)C
• InChI: InChI=1S/C16H23N5O2/c1-3-22-11-15-18-14-5-8-17-7-4-13(14)16(19-15)21(2)10-12-6-9-23-20-12/h6,9,17H,3-5,7-8,10-11H2,1-2H3
• InChIKey: VIRCBBUSZKCNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-(isoxazol-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.518937
• LogD (pH = 7.4): -0.31500465
• Log P: 1.7576782
• 摩尔折射率: 89.558 cm^3
• 极化性: 33.17834 Å^3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.0
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6